(1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride

C23H31Cl2N3O — CID 69210087

IUPAC(1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride
SMILESC[C@@H](c1ccccc1)N(C)C(=O)[C@@]1(N2CCNCC2)CCc2ccccc21.Cl.Cl
InChIInChI=1S/C23H29N3O.2ClH/c1-18(19-8-4-3-5-9-19)25(2)22(27)23(26-16-14-24-15-17-26)13-12-20-10-6-7-11-21(20)23;;/h3-11,18,24H,12-17H2,1-2H3;2*1H/t18-,23+;;/m0../s1
InChIKeyMNJGZMSHBICDOY-LOQMHBAWSA-N
MW436.43 g/mol
LogP3.80
Rot. Bonds4

About (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride

(1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride (PubChem CID 69210087) has the molecular formula C23H31Cl2N3O and a molecular weight of 436.43 g/mol. Its IUPAC name is (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride
PubChem CID69210087
Molecular FormulaC23H31Cl2N3O
Molecular Weight436.43 g/mol
Exact Mass435.18
IUPAC Name(1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride
SMILESC[C@@H](c1ccccc1)N(C)C(=O)[C@@]1(N2CCNCC2)CCc2ccccc21.Cl.Cl
InChIInChI=1S/C23H29N3O.2ClH/c1-18(19-8-4-3-5-9-19)25(2)22(27)23(26-16-14-24-15-17-26)13-12-20-10-6-7-11-21(20)23;;/h3-11,18,24H,12-17H2,1-2H3;2*1H/t18-,23+;;/m0../s1
InChIKeyMNJGZMSHBICDOY-LOQMHBAWSA-N
XLogP3.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride?
The IUPAC name of (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride (CID 69210087) is (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride.
What is the SMILES notation for (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride?
The canonical SMILES for (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride is C[C@@H](c1ccccc1)N(C)C(=O)[C@@]1(N2CCNCC2)CCc2ccccc21.Cl.Cl.
What is the InChIKey of (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride?
The InChIKey is MNJGZMSHBICDOY-LOQMHBAWSA-N. The full InChI is InChI=1S/C23H29N3O.2ClH/c1-18(19-8-4-3-5-9-19)25(2)22(27)23(26-16-14-24-15-17-26)13-12-20-10-6-7-11-21(20)23;;/h3-11,18,24H,12-17H2,1-2H3;2*1H/t18-,23+;;/m0../s1.
What are the key properties of (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride?
(1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride has a molecular weight of 436.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-methyl-N-[(1S)-1-phenylethyl]-1-piperazin-1-yl-2,3-dihydroindene-1-carboxamide;dihydrochloride is sourced from PubChem (CID 69210087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).